Home > Compound List > Compound details
50675-21-3 molecular structure
click picture or here to close

1-methylpiperidine-4-carbaldehyde

ChemBase ID: 68808
Molecular Formular: C7H13NO
Molecular Mass: 127.18422
Monoisotopic Mass: 127.09971404
SMILES and InChIs

SMILES:
N1(CCC(CC1)C=O)C
Canonical SMILES:
O=CC1CCN(CC1)C
InChI:
InChI=1S/C7H13NO/c1-8-4-2-7(6-9)3-5-8/h6-7H,2-5H2,1H3
InChIKey:
LKIYWJKEOOFVCV-UHFFFAOYSA-N

Cite this record

CBID:68808 http://www.chembase.cn/molecule-68808.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methylpiperidine-4-carbaldehyde
IUPAC Traditional name
1-methylpiperidine-4-carbaldehyde
Synonyms
1-Methylpiperidine-4-carbaldehyde
1-Methyl-4-piperidinecarbaldehyde hydrochloride
CAS Number
50675-21-3
MDL Number
MFCD08060051
MFCD12923015
PubChem SID
162034538
PubChem CID
12535228

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.159906  H Acceptors
H Donor LogD (pH = 5.5) -2.8569837 
LogD (pH = 7.4) -1.1282095  Log P 0.10466386 
Molar Refractivity 37.4446 cm3 Polarizability 14.49175 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.4 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
90+% expand Show data source
95+% expand Show data source
97% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle